Nuclear hyperfine coupling constants of aluminium monoiodide determined by Fourier-transform microwave spectroscopy

Quantum Chemical Investigations on Molecular Clusters

“…In a supersonic jet expansion, the expansion of gas at a high pressure results into the separation of vibrational–rotational energy levels. , This is the ideal condition for studying MW spectra . The Fourier transform (FT) microwave spectroscopy has been widely employed for investigating rotational spectra of small-sized weakly bound complexes. , A brief summary of the broadband FT rotational spectroscopy from 1953 to 2013 is described in a very recent work from Pate and co-workers. , This technique has been extensively used by Legon and co-workers − for studying many weakly bound dimeric and trimeric molecular complexes. In the recent years, electron attachment and photoelectron spectroscopies have become popular and important tools for studying weakly bonded complexes. − These methods provide information about the electron affinity and ionization energy.…”

“…Since the current review mainly deals with the quantum chemical investigations on molecular clusters, only a brief summary of the experimental methods is given here. Further details of these methods can be found in the respective original refs − , − , and .…”

A revised nuclear quadrupole moment for aluminum: Theoretical nuclear quadrupole coupling constants of aluminum compounds

“…The eQq ( 27 Al) values for the closed-shell molecules AlCl, AlF, AlCN, AlNC, AlSH, AlOH, AlCCH, AlCH 3 , and AlCCCN are available from microwave spectroscopy studies in the gas phase, [16][17][18][19][20][21][22][23][24] see Table I. Experimental measurements of eQq for the heavier aluminum halides, AlBr and AlI, are available [25][26][27][28] ; however, we have omitted these species from our reference set as relativistic effects, including spinorbit coupling, can play a more significant role 29 and these effects are neglected in the present work. Open-shell aluminum containing species, where eQq values have been experimentally measured, have also not been considered, e.g., AlO and AlS, which both have a 2 Σ + ground state.…”

Nuclear hyperfine coupling constants of indium monoiodide determined by Fourier-transform, microwave spectroscopy

“…The spectrum was re-examined by Schenk et al [3] who provided accurate determinations of nuclear quadrupole coupling constants for both nuclei. A recent study demonstrated that the experimentally determined spin-spin coupling constant of AlI, D Al;I aa , is close in value to the through-space coupling constant calculated from the bond length of the molecule [4], indicating that the contribution from the electron-coupled spin-spin constant is small. The scalar spin-spin coupling constant, d Al,I , was found to be small and in agreement with a value calculated using DFT.…”

“…The dependences of the nuclear quadrupole coupling constants on vibrational state have been provided for both atoms in InI [2,3]. As described previously [4], these values can be used to obtain approximations to v In J and v I J . Consistent with the experimental results, both parameters calculated using the data of Refs.…”